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ENAMINE-ZINC03398987

 MMsINC code: MMs01418836
Type: Neutral
Formula: C23H27FN4O4S2
SMILES:   s1c2cc(F)ccc2nc1NC(=O)C(NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(C
)C
InChI:   InChI=1/C23H27FN4O4S2/c1-5-28(6-2)34(31,32)17-9-7-8-15(12-17)21(29)26-20(14(3)4)22(30)27-23-25-18-11-10-16(24)13-19(18)33-23/h7-14,20H,5-6H2,1-4H3,(H,26,29)(H,25,27,30)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -6.408  SlogP: 3.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363179  Sterimol/B1: 3.46606  Sterimol/B2: 3.78214  Sterimol/B3: 4.89043
  Sterimol/B4: 6.8372  Sterimol/L: 23.2426 
 
 Surface and Volume Properties
  Accessible surface: 767.012  Positive charged surface: 429.031  Negative charged surface: 337.981  Volume: 448
  Hydrophobic surface: 545.312  Hydrophilic surface: 221.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.